(7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide

C36H50N6O3S — CID 155320832

About (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide

(7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide (PubChem CID 155320832) has the molecular formula C36H50N6O3S and a molecular weight of 646.90 g/mol. Its IUPAC name is (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
• PubChem CID: 155320832
• Molecular Formula: C36H50N6O3S
• Molecular Weight: 646.90 g/mol
• Exact Mass: 646.37
• IUPAC Name: (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
• SMILES: CN1CCC(CNC(=O)c2cccc([C@@H](CCN3CCC(O)CC3)NC(=O)c3nc4cc5c(nc4s3)CC[C@H](C(C)(C)C)C5)c2)C1
• InChI: InChI=1S/C36H50N6O3S/c1-36(2,3)27-8-9-29-26(19-27)20-31-34(39-29)46-35(40-31)33(45)38-30(13-17-42-15-11-28(43)12-16-42)24-6-5-7-25(18-24)32(44)37-21-23-10-14-41(4)22-23/h5-7,18,20,23,27-28,30,43H,8-17,19,21-22H2,1-4H3,(H,37,44)(H,38,45)/t23?,27-,30+/m0/s1
• InChIKey: DYGKYGUXFSOEJU-ZBAPEJEXSA-N
• XLogP: 4.84
• TPSA: 110.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.90
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?

The IUPAC name of (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide (CID 155320832) is (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide.

What is the SMILES notation for (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?

The canonical SMILES for (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide is CN1CCC(CNC(=O)c2cccc([C@@H](CCN3CCC(O)CC3)NC(=O)c3nc4cc5c(nc4s3)CC[C@H](C(C)(C)C)C5)c2)C1.

What is the InChIKey of (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?

The InChIKey is DYGKYGUXFSOEJU-ZBAPEJEXSA-N. The full InChI is InChI=1S/C36H50N6O3S/c1-36(2,3)27-8-9-29-26(19-27)20-31-34(39-29)46-35(40-31)33(45)38-30(13-17-42-15-11-28(43)12-16-42)24-6-5-7-25(18-24)32(44)37-21-23-10-14-41(4)22-23/h5-7,18,20,23,27-28,30,43H,8-17,19,21-22H2,1-4H3,(H,37,44)(H,38,45)/t23?,27-,30+/m0/s1.

What are the key properties of (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?

(7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide has a molecular weight of 646.90 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide is sourced from PubChem (CID 155320832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).